Geometry & MOs

Info

ID:	311470
PubChem CID:	126592936
Reduced:	ClON3C13H14 (1)
Stoich.:	ABC3D13E14 (1)
Weight, g/mol:	558.240912
ΔH_f, kcal/mol:	46.36
Dipole, Da:	3.39
IP(EA), eV:	-8.89(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,5R)-5-[4-[4-chloro-6-methyl-2-(2-methylpropanoylamino)pyrimidin-5-yl]imino-3-methylbutan-2-yl]-3-fluoro-3-prop-1-en-2-yloxolan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CC1=C(C(=CC(=N1)NC(=O)C(C)C)Cl)N=CC#C

DOS

IR

Vibrations